CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at HSEh1PBE/6-311G**

	hartrees
Energy at 0K	-400.847341
Energy at 298.15K	-400.859848
HF Energy	-400.847341
Nuclear repulsion energy	399.162736

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HSEh1PBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3806	3656	72.45
2	A	3587	3445	7.54
3	A	3151	3026	21.30
4	A	3126	3002	12.56
5	A	3104	2981	23.42
6	A	3098	2975	50.00
7	A	3080	2958	18.14
8	A	3046	2925	20.04
9	A	2949	2832	79.45
10	A	1856	1783	264.89
11	A	1525	1465	0.67
12	A	1507	1447	8.23
13	A	1486	1427	1.50
14	A	1459	1401	24.15
15	A	1378	1324	29.68
16	A	1371	1317	4.19
17	A	1335	1282	8.06
18	A	1328	1276	10.13
19	A	1316	1264	3.49
20	A	1261	1211	4.94
21	A	1248	1199	2.68
22	A	1223	1174	16.07
23	A	1207	1159	13.71
24	A	1180	1134	217.87
25	A	1162	1116	35.03
26	A	1110	1066	1.97
27	A	1088	1045	5.35
28	A	1011	971	5.40
29	A	975	937	7.67
30	A	942	905	4.04
31	A	927	890	2.85
32	A	896	860	55.94
33	A	851	817	30.84
34	A	790	758	2.69
35	A	754	724	44.41
36	A	682	655	102.08
37	A	629	604	50.92
38	A	596	572	14.67
39	A	517	496	36.02
40	A	499	479	14.60
41	A	354	340	2.33
42	A	261	251	2.98
43	A	186	179	0.24
44	A	59	56	0.17
45	A	43	41	2.03

Unscaled Zero Point Vibrational Energy (zpe) 31978.6 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 30712.3 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-311G**

A	B	C
0.12072	0.05768	0.04639

See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.050	0.151	0.801
C2	0.906	1.254	0.318
C3	1.993	0.502	-0.481
C4	1.477	-0.935	-0.559
N5	0.730	-1.066	0.684
C6	-1.356	0.170	0.007
O7	-1.905	1.155	-0.408
O8	-1.844	-1.070	-0.171
H9	-0.353	0.309	1.843
H10	1.337	1.779	1.172
H11	0.363	1.984	-0.282
H12	2.944	0.527	0.056
H13	2.155	0.934	-1.470
H14	2.281	-1.674	-0.606
H15	0.847	-1.063	-1.457
H16	0.152	-1.895	0.715
H17	-2.675	-0.973	-0.651

Atom - Atom Distances (Å)

	C1	C2	C3	C4	N5	C6	O7	O8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.5373	2.4373	2.3151	1.4496	1.5288	2.4309	2.3778	1.0972	2.1705	2.1693	3.1073	3.2609	3.2771	2.7163	2.0575	3.2034
C2	1.5373		1.5447	2.4266	2.3549	2.5274	2.9045	3.6335	2.1918	1.0907	1.0903	2.1794	2.2051	3.3641	2.9199	3.2623	4.3266
C3	2.4373	1.5447		1.5294	2.3264	3.4007	3.9527	4.1583	3.3084	2.1890	2.2120	1.0919	1.0916	2.1988	2.1718	3.2510	4.8983
C4	2.3151	2.4266	1.5294		1.4564	3.0932	3.9781	3.3461	3.2663	3.2219	3.1371	2.1600	2.1873	1.0928	1.1042	2.0740	4.1527
N5	1.4496	2.3549	2.3264	1.4564		2.5175	3.6144	2.7122	2.0991	2.9490	3.2205	2.7980	3.2669	2.1068	2.1448	1.0115	3.6584
C6	1.5288	2.5274	3.4007	3.0932	2.5175		1.2008	1.3448	2.0972	3.3461	2.5160	4.3145	3.8849	4.1234	2.9189	2.6536	1.8652
O7	2.4309	2.9045	3.9527	3.9781	3.6144	1.2008		2.2384	2.8618	3.6595	2.4181	4.9106	4.2022	5.0556	3.6871	3.8461	2.2758
O8	2.3778	3.6335	4.1583	3.3461	2.7122	1.3448	2.2384		2.8604	4.4763	3.7702	5.0516	4.6579	4.1911	2.9828	2.3343	0.9646
H9	1.0972	2.1918	3.3084	3.2663	2.0991	2.0972	2.8618	2.8604		2.3383	2.7997	3.7562	4.2027	4.1069	3.7707	2.5268	3.6409
H10	2.1705	1.0907	2.1890	3.2219	2.9490	3.3461	3.6595	4.4763	2.3383		1.7620	2.3224	2.8921	3.9964	3.9024	3.8870	5.1950
H11	2.1693	1.0903	2.2120	3.1371	3.2205	2.5160	2.4181	3.7702	2.7997	1.7620		2.9829	2.3929	4.1432	3.3021	4.0112	4.2556
H12	3.1073	2.1794	1.0919	2.1600	2.7980	4.3145	4.9106	5.0516	3.7562	2.3224	2.9829		1.7659	2.3914	3.0349	3.7538	5.8576
H13	3.2609	2.2051	1.0916	2.1873	3.2669	3.8849	4.2022	4.6579	4.2027	2.8921	2.3929	1.7659		2.7507	2.3873	4.0981	5.2566
H14	3.2771	3.3641	2.1988	1.0928	2.1068	4.1234	5.0556	4.1911	4.1069	3.9964	4.1432	2.3914	2.7507		1.7757	2.5151	5.0050
H15	2.7163	2.9199	2.1718	1.1042	2.1448	2.9189	3.6871	2.9828	3.7707	3.9024	3.3021	3.0349	2.3873	1.7757		2.4283	3.6141
H16	2.0575	3.2623	3.2510	2.0740	1.0115	2.6536	3.8461	2.3343	2.5268	3.8870	4.0112	3.7538	4.0981	2.5151	2.4283		3.2723
H17	3.2034	4.3266	4.8983	4.1527	3.6584	1.8652	2.2758	0.9646	3.6409	5.1950	4.2556	5.8576	5.2566	5.0050	3.6141	3.2723

picture of Proline state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	104.524	C1	C2	H10	110.205
C1	C2	H11	110.132	C1	N5	C4	105.629
C1	N5	H16	112.221	C1	C6	O7	125.460
C1	C6	O8	111.517	C2	C1	N5	104.035
C2	C1	C6	111.036	C2	C1	H9	111.509
C2	C3	C4	104.255	C2	C3	H12	110.318
C2	C3	H13	112.393	C3	C2	H10	111.154
C3	C2	H11	113.038	C3	C4	N5	102.340
C3	C4	H14	112.914	C3	C4	H15	110.058
C4	C3	H12	109.856	C4	C3	H13	112.056
C4	N5	H16	113.134	N5	C1	C6	115.376
N5	C1	H9	110.251	N5	C4	H14	110.667
N5	C4	H15	113.057	C6	C1	H9	104.803
C6	O8	H17	106.565	O7	C6	O8	123.020
H10	C2	H11	107.783	H12	C3	H13	107.949
H14	C4	H15	107.844

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.154
2	C	-0.242
3	C	-0.249
4	C	-0.117
5	N	-0.390
6	C	0.380
7	O	-0.340
8	O	-0.335
9	H	0.169
10	H	0.141
11	H	0.158
12	H	0.138
13	H	0.133
14	H	0.130
15	H	0.111
16	H	0.208
17	H	0.259

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.033	-1.351	-0.404	1.411
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.116	5.836	-1.131
y	5.836	-49.473	2.627
z	-1.131	2.627	-47.287

Traceless
	x	y	z
x	2.264	5.836	-1.131
y	5.836	-2.771	2.627
z	-1.131	2.627	0.507

Polar
3z²-r²	1.014
x²-y²	3.357
xy	5.836
xz	-1.131
yz	2.627

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.409	0.047	0.063
y	0.047	9.861	0.186
z	0.063	0.186	8.228

<r²> (average value of r²) Å²

<r²>	256.463
(<r²>)^1/2	16.014

All results from a given calculation for C₅H₉NO₂ (Proline)

using model chemistry: HSEh1PBE/6-311G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C5H9NO2 (Proline)

using model chemistry: HSEh1PBE/6-311G**

States and conformations

All results from a given calculation for C₅H₉NO₂ (Proline)